(E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid

C20H19NO3 — CID 798959

IUPAC(E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid
SMILESCc1ccc(OCCn2cc(/C=C/C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C20H19NO3/c1-15-6-9-17(10-7-15)24-13-12-21-14-16(8-11-20(22)23)18-4-2-3-5-19(18)21/h2-11,14H,12-13H2,1H3,(H,22,23)/b11-8+
InChIKeyHNRQHXNEKIVLTR-DHZHZOJOSA-N
MW321.38 g/mol
LogP4.13
Rot. Bonds6

About (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid

(E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid (PubChem CID 798959) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid
PubChem CID798959
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid
SMILESCc1ccc(OCCn2cc(/C=C/C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C20H19NO3/c1-15-6-9-17(10-7-15)24-13-12-21-14-16(8-11-20(22)23)18-4-2-3-5-19(18)21/h2-11,14H,12-13H2,1H3,(H,22,23)/b11-8+
InChIKeyHNRQHXNEKIVLTR-DHZHZOJOSA-N
XLogP4.13
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid (CID 798959) is (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid is Cc1ccc(OCCn2cc(/C=C/C(=O)O)c3ccccc32)cc1.
What is the InChIKey of (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid?
The InChIKey is HNRQHXNEKIVLTR-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H19NO3/c1-15-6-9-17(10-7-15)24-13-12-21-14-16(8-11-20(22)23)18-4-2-3-5-19(18)21/h2-11,14H,12-13H2,1H3,(H,22,23)/b11-8+.
What are the key properties of (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid?
(E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 798959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).